A simple accurate model for prediction of deflagration temperature of energetic compounds

Keshavarz, Mohammad Hossein; Moradi, Somayeh; Saatluo, Bahman Ebrahimi; Rahimi, Hadi; Madram, Ali Reza

doi:10.1007/s10973-012-2717-4

Cited by 43 publications

(19 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…If the elemental composition, ρ and Δ f H ° (s) of an energetic compound are known, the detonation characteristics such as heat of detonation (Q det ), detonation pressure (P CJ ), detonation velocity (D), detonation temperature (T det ), deflagration temperature (K), melting point and entropy of fusion can be evaluated. However, it is possible to predict detonation characteristics of new energetic compounds with appropriate empirical methods.…”

Section: Computational Detailsmentioning

confidence: 99%

High Performance Nitroazacubane Energetic Compounds: Structural, Thermochemical and Detonation Characteristics

et al. 2016

Self Cite

View full text Add to dashboard Cite

In this article, density functional theory (DFT) and electrostatic potential (ESP) analysis are used to predict enthalpy of sublimation, crystal density and enthalpy of formation for some isomers of 20 new derivatives of nitroazacubane as new high performance energetic compounds. These data are used to predict detonation and physicothermal properties of the mentioned compounds, including heat, pressure, velocity and temperature of detonation as well as deflagration temperature, melting point and entropy of fusion through appropriate theoretical methods. The predicted properties are compared with octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) as one of well‐known high performance energetic compounds. Detonation performance of nitroazacubane compounds are surprisingly much higher than HMX, which confirm that they can be introduced as novel high performance energetic compounds.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

High Performance Nitroazacubane Energetic Compounds: Structural, Thermochemical and Detonation Characteristics

et al. 2016

Self Cite

View full text Add to dashboard Cite

show abstract

“…If the molecular structure, the density ρ, and Δ f H 0 (s) of an energetic compound are known, the detonation characteristics can be calculated 16. For title compounds, heat of detonation (Q det ) 17, Chapman‐Joguet detonation pressure (P CJ ) 17, detonation velocity (D) 18, detonation temperature (T det ) 19, impact sensitivity (H 50 ) 20, electric spark sensitivity (E ES ) 21, deflagration temperature [K] 22 and Power [%TNT] using Δ f H 0 (g) 23 were evaluated, which are given in Table 2.…”

Section: Computational Detailsmentioning

confidence: 99%

Improving polyglucan production in cyanobacteria and microalgae via cultivation design and metabolic engineering

Aikawa

Nakanishi

et al. 2015

Biotechnology Journal

View full text Add to dashboard Cite

Photosynthetic microorganisms, such as cyanobacteria and microalgae, are currently being investigated as alternative biomass resources for bioethanol production, owing to their benefits, including high-photosynthetic activity and whole-year cultivation without utilization of arable land. Polyglucans comprise the major carbohydrate content of these organisms. Polyglucans can be utilized as a carbon source for microbial fermentation. Although polyglucan production has so far been promoted by nutrient limitation, it must be further enhanced to accommodate market demand. This review focuses on the recent progress in the production of α-polyglucans such asglycogen and starch in cyanobacteria and green microalgae via cultivation design, including modifying the nutrient supply and replacing the growth medium. The control and manipulation of polyglucan metabolism necessitates the elucidation of the polyglucan production mechanism. We reviewed gene expression and metabolite accumulation profiles of cyanobacteria and green microalgae during nutrient limitation-stimulated α-polyglucan accumulation. We also focus on the enhancement in cyanobacterial glycogen production via the genetic engineering of glycolysis, CO2 concentration mechanism, and photosynthetic light-harvesting protein based on the polyglucan accumulation mechanism. The combined strategies of cultivation design and genetic engineering should be considered for further enhancement of polyglucan productivity for bioethanol production.

show abstract

“…where DT is in K, two functions DT + non–add and DT – non–add are two non‐additive structural parameters . The values of DT for compounds of 1 , 2 , 3 and 4 are higher than the other compounds, which confirm low values of their heat sensitivity.…”

Section: Resultsmentioning

confidence: 94%

“…Deflagration temperature ( DT ) of an energetic compound shows its heat sensitivity, which can be determined by the inflammability of explosives brought into contact with glowing things, flame and sparks. It can be predicted by

true D T = 476.6 + 13.08 a - 6.21 d + 103.7 D T^{+}_{non - add} - 103.1 D T^{-}_{non - add}

…”

Section: Resultsmentioning

confidence: 99%

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Keshavarz

Abadi

2018

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

This work introduces eight novel cyclic nitramine derivatives of energetic compounds as high performance energetic compounds. Assessments of physicothermal, detonation and combustion properties as well as sensitivities with respect to external stimuli impact, friction and shock are done for these compounds. The method of density functional theory (DFT) at B3LYP/6‐31G (d,p) as well as the best available predictive methods are used for prediction of 20 different parameters including crystal density, solid phase heat formation, Gibbs free energy of formation, activation energy, heat of sublimation, melting point, enthalpy of fusion, entropy of fusion, heat of combustion, heat of detonation, temperature of detonation, specific impulse, velocity of detonation, detonation pressure, Gurney velocity, power, brisance, heat sensitivity, impact sensitivity, friction sensitivity and shock sensitivity. These properties are compared with corresponding measured or calculated data of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) and 2,4,6,8‐tetranitro‐1H,5H‐2,4,6,8‐tetraazabicyclo [3.3.0] octane (BCHMX) as two high performance nitramines. Among the introduced cyclic nitramines, it shown that N,N‐bis(1,3,4,6‐tetranitrooctahydroimidazo[4, 5‐d]imidazol‐2‐yl) nitramide is a good candidate of high performance nitramine where its sensitivity with respect to impact, friction and shock is close to BCHMX.

show abstract

A simple accurate model for prediction of deflagration temperature of energetic compounds

Cited by 43 publications

References 26 publications

High Performance Nitroazacubane Energetic Compounds: Structural, Thermochemical and Detonation Characteristics

High Performance Nitroazacubane Energetic Compounds: Structural, Thermochemical and Detonation Characteristics

Improving polyglucan production in cyanobacteria and microalgae via cultivation design and metabolic engineering

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Contact Info

Product

Resources

About